70603901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 11 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 5 -1 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 10 13 5 11 19 14 17 17 18 10 12 14 11 18 35 11 27 14 13 17 28 15 16 29 30 31 32 33 34 20 36 37 38 21 39 40 22 23 24 41 25 42 26 43 26 44 45 1 1 7 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 1 8 11 27 1 1 11 3 9 10 14 1 1 12 8 17 13 28 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8.454 8.4029 6.4967 5.789 8.0939 9.7412 5.4982 7.5029 5.4946 7.5029 6.4946 8.454 9.0418 6.4946 9.8508 9.8508 8.763 4.9964 7.3638 3.9964 3.4982 2.4982 4 2 3.5018 2.5018 7.3717 8.0156 10.2152 10.3524 9.4864 9.4864 10.3524 10.2152 5.1836 7.6726 7.9013 7.0549 3.4134 4.1028 2.1871 4.62 1.38 3.8129 2.1929 0.5479 -3.7154 1.243 -1.4738 -2.7643 -2.2291 1.9772 -0.7611 0.2451 0.2389 0.2431 -1.0701 -0.2611 -0.7652 0.3267 -0.8489 -2.0212 1.1122 1.7413 1.1142 1.9813 1.9833 2.8463 2.8504 3.7133 3.7154 1.0787 -1.5085 -0.1749 0.6911 0.8283 -1.3505 -1.2133 -0.3473 -0.2912 1.2037 2.0502 2.2788 0.9034 0.5034 1.447 2.845 2.8516 4.2496 4.2529 6 5 6 8 8 8 8 8 8 10 11 12 21 21 22 23 24 25 27 3 17 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 596 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3820400000000000000000000000580160000000300000000580000000010000001E04100000000C2CC5D806B20883C00408880221D21802020000600010088801C800890A603AA09535952000249600B888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxidanylidene-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2S,5R,6R)-7-keto-6-methoxy-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N2O5S.Na/c1-16(2)12(13(21)22)19-14(23)17(24-3,15(19)25-16)18-11(20)9-10-7-5-4-6-8-10;/h4-8,12,15H,9H2,1-3H3,(H,18,20)(H,21,22);/q;+1/p-1/t12-,15+,17+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ILGFBVARPUOXQO-KIDHOWCMSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.09123717 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19N2NaO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)(NC(=O)CC3=CC=CC=C3)OC)C(=O)[O-])C.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1([C@@H](N2[C@H](S1)[C@](C2=O)(NC(=O)CC3=CC=CC=C3)OC)C(=O)[O-])C.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.09123717 26 3 3 0 0 0 0 0 2 -1